3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

C11H16O2 — CID 102168115

IUPAC3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=CC(=O)CCC1
InChIInChI=1S/C11H16O2/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h6,8H,3-5,7H2,1-2H3
InChIKeyCUMDAPWLVYLYOE-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (PubChem CID 102168115) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
PubChem CID102168115
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=CC(=O)CCC1
InChIInChI=1S/C11H16O2/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h6,8H,3-5,7H2,1-2H3
InChIKeyCUMDAPWLVYLYOE-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxycyclohex-2-ene-1-one
CID 79216
3-Isobutoxycyclohex-2-en-1-one
CID 89991
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
3-Butoxycyclohex-2-en-1-one
CID 85454
3-Isopropoxycyclohex-2-en-1-one
CID 94095
7,8-Dihydro-2h-chromen-5(6h)-one
CID 141240290
3-(1-Ethoxyvinyl)-2-cyclohexen-1-one
CID 11041079
1-(6-methyl-3,4-dihydro-2H-pyran-5-yl)ethan-1-one
CID 13050137
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
3-(1-Butoxyethenyl)cyclohex-2-en-1-one
CID 14296317
3,4-Dimethoxycyclohex-2-en-1-one
CID 14414069
3-Butan-2-yloxycyclohex-2-en-1-one
CID 14493361

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (CID 102168115) is 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is CC(C)=CCOC1=CC(=O)CCC1.
What is the InChIKey of 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The InChIKey is CUMDAPWLVYLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 102168115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).